N-benzyl-16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase ID: 216790
• Molecular Formular: C28H21N3O4
• Molecular Mass: 463.48404
• Monoisotopic Mass: 463.15320617
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H21N3O4/c1-34-22-13-12-18-23(26(22)35-2)28(33)31-21-11-7-6-10-17(21)19-14-20(30-24(18)25(19)31)27(32)29-15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,29,32)
• InChIKey: ARMUVIXKGQJRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide
• IUPAC Traditional name: N-benzyl-16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164272700
• PubChem CID: 16406992

CALCULATED PROPERTIES

• Acid pKa: 15.056993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9763238
• LogD (pH = 7.4): 3.9763238
• Log P: 3.9763238
• Molar Refractivity: 131.1044 cm^3
• Polarizability: 53.621902 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds